Chemical Components in the PDB

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2B0 : Summary

Code

2B0

One-letter code

X

Molecule name

[2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosphonic acid
OpenEye OEToolkits 1.7.6 2-(4-methanoyl-6-methyl-5-oxidanyl-pyridin-3-yl)ethylphosphonic acid

Formula

C9 H12 N O5 P

Formal charge

0

Molecular weight

245.169 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)CCc1cnc(c(O)c1C=O)C
SMILES CACTVS 3.385 Cc1ncc(CC[P](O)(O)=O)c(C=O)c1O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)CCP(=O)(O)O)C=O)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CC[P](O)(O)=O)c(C=O)c1O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)CCP(=O)(O)O)C=O)O

IUPAC InChI

InChI=1S/C9H12NO5P/c1-6-9(12)8(5-11)7(4-10-6)2-3-16(13,14)15/h4-5,12H,2-3H2,1H3,(H2,13,14,15)

IUPAC InChI key

LTUHULTYAHVJIP-UHFFFAOYSA-N
2B0

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-18

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned